GENERAL INFO

Title: 000087485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 1 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -988.063044079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3581 -4.2001 -0.9892 7.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6100 -58.9515 -78.5448 -0.8119 -11.2825 -5.8781

JOB |

Energies

Energy Value Units
SCF Done: -988.063105639 Eh
Zero-point correction 0.169865 Eh
Thermal correction to Energy 0.183537 Eh
Thermal correction to Enthalpy 0.184481 Eh
Thermal correction to Gibbs Free Energy 0.128302 Eh
Sum of electronic and zero-point Energies -987.893240 Eh
Sum of electronic and thermal Energies -987.879569 Eh
Sum of electronic and thermal Enthalpies -987.878625 Eh
Sum of electronic and thermal Free Energies -987.934804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2309 4.6293 1.4337 8.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0885 -56.7856 -80.7471 -1.9057 10.0648 -3.9595

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